[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone

C29H28FNO2S — CID 142412247

About [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone

[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone (PubChem CID 142412247) has the molecular formula C29H28FNO2S and a molecular weight of 473.61 g/mol. Its IUPAC name is [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone
• PubChem CID: 142412247
• Molecular Formula: C29H28FNO2S
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.18
• IUPAC Name: [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(CCCN3CC(CF)C3)cc2)cc1
• InChI: InChI=1S/C29H28FNO2S/c1-19-4-8-23(9-5-19)28(33)29-27(25-13-12-24(32)15-26(25)34-29)22-10-6-20(7-11-22)3-2-14-31-17-21(16-30)18-31/h4-13,15,21,32H,2-3,14,16-18H2,1H3
• InChIKey: REUZXDJMEYBNEJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone?

The IUPAC name of [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone (CID 142412247) is [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(CCCN3CC(CF)C3)cc2)cc1.

What is the InChIKey of [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone?

The InChIKey is REUZXDJMEYBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2S/c1-19-4-8-23(9-5-19)28(33)29-27(25-13-12-24(32)15-26(25)34-29)22-10-6-20(7-11-22)3-2-14-31-17-21(16-30)18-31/h4-13,15,21,32H,2-3,14,16-18H2,1H3.

What are the key properties of [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone?

[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone has a molecular weight of 473.61 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 142412247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).